ID: ALA3337633

Max Phase: Preclinical

Molecular Formula: C15H22ClNO2

Molecular Weight: 247.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(C(=O)CCN2CCCCC2)c1.Cl

Standard InChI:  InChI=1S/C15H21NO2.ClH/c1-18-14-7-5-6-13(12-14)15(17)8-11-16-9-3-2-4-10-16;/h5-7,12H,2-4,8-11H2,1H3;1H

Standard InChI Key:  ZLAYYBQUEIHGFC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 247.34

Molecular Weight (Monoisotopic): 247.1572

AlogP: 2.75

#Rotatable Bonds: 5

Polar Surface Area: 29.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.32

CX LogP: 2.35

CX LogD: 1.38

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.15

References

1. Altmeyer M, Amtmann E, Heyl C, Marschner A, Scheidig AJ, Klein CD..  (2014)  Beta-aminoketones as prodrugs for selective irreversible inhibitors of type-1 methionine aminopeptidases.,  24  (22): [PMID:25293447] [10.1016/j.bmcl.2014.09.047]

Source

Source(1):

• Scientific Literature